ethyl 3-methyl-5-oxohexanoate

C9H16O3 — CID 11008391

IUPACethyl 3-methyl-5-oxohexanoate
SMILESCCOC(=O)CC(C)CC(C)=O
InChIInChI=1S/C9H16O3/c1-4-12-9(11)6-7(2)5-8(3)10/h7H,4-6H2,1-3H3
InChIKeyJTVASMKGRGLAMJ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds5

About ethyl 3-methyl-5-oxohexanoate

ethyl 3-methyl-5-oxohexanoate (PubChem CID 11008391) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 3-methyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-methyl-5-oxohexanoate
PubChem CID11008391
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 3-methyl-5-oxohexanoate
SMILESCCOC(=O)CC(C)CC(C)=O
InChIInChI=1S/C9H16O3/c1-4-12-9(11)6-7(2)5-8(3)10/h7H,4-6H2,1-3H3
InChIKeyJTVASMKGRGLAMJ-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 102916
CID 102916
CID 106701
CID 106701
CID 95466
CID 95466
CID 84130
CID 84130
CID 85994
CID 85994
CID 102647
CID 102647
CID 109380
CID 109380
CID 222339
CID 222339
CID 148780
CID 148780
CID 73915
CID 73915
CID 223136
CID 223136
CID 253183
CID 253183

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-oxohexanoate?
The IUPAC name of ethyl 3-methyl-5-oxohexanoate (CID 11008391) is ethyl 3-methyl-5-oxohexanoate.
What is the SMILES notation for ethyl 3-methyl-5-oxohexanoate?
The canonical SMILES for ethyl 3-methyl-5-oxohexanoate is CCOC(=O)CC(C)CC(C)=O.
What is the InChIKey of ethyl 3-methyl-5-oxohexanoate?
The InChIKey is JTVASMKGRGLAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-12-9(11)6-7(2)5-8(3)10/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-oxohexanoate?
ethyl 3-methyl-5-oxohexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-oxohexanoate is sourced from PubChem (CID 11008391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).